[7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid

C10H14N6O2 — CID 146316599

IUPAC[7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
SMILESCCCCNc1nc(NC(=O)O)nc2cn[nH]c12
InChIInChI=1S/C10H14N6O2/c1-2-3-4-11-8-7-6(5-12-16-7)13-9(14-8)15-10(17)18/h5H,2-4H2,1H3,(H,12,16)(H,17,18)(H2,11,13,14,15)
InChIKeyQKTMATKHUKFQPQ-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.65
Rot. Bonds5

About [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid

[7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid (PubChem CID 146316599) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
PubChem CID146316599
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name[7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
SMILESCCCCNc1nc(NC(=O)O)nc2cn[nH]c12
InChIInChI=1S/C10H14N6O2/c1-2-3-4-11-8-7-6(5-12-16-7)13-9(14-8)15-10(17)18/h5H,2-4H2,1H3,(H,12,16)(H,17,18)(H2,11,13,14,15)
InChIKeyQKTMATKHUKFQPQ-UHFFFAOYSA-N
XLogP1.65
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
The IUPAC name of [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid (CID 146316599) is [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid is CCCCNc1nc(NC(=O)O)nc2cn[nH]c12.
What is the InChIKey of [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
The InChIKey is QKTMATKHUKFQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-2-3-4-11-8-7-6(5-12-16-7)13-9(14-8)15-10(17)18/h5H,2-4H2,1H3,(H,12,16)(H,17,18)(H2,11,13,14,15).
What are the key properties of [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid?
[7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid has a molecular weight of 250.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(butylamino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 146316599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).